Mrv1652306242018322D          

 31 32  0  0  1  0            999 V2000
   -1.6975    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979    3.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    0.6624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3132    3.3593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3385    0.0493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6458    3.8442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4685    0.2208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7234    1.0054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9784    3.3593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1714    1.6185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2333    2.5747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9524   -0.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694    4.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732    1.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -0.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    4.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205   -0.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    1.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937    3.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356    1.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    2.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    2.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455   -0.1222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423    4.1741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135   -0.5638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    4.2188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    0.8339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    2.7759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    1.7901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  6  0  0  0
  5  2  1  6  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  1  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
  6 16  1  1  0  0  0
  7 17  1  1  0  0  0
  8 18  1  1  0  0  0
  9 19  1  1  0  0  0
 10 20  1  6  0  0  0
 21  4  1  0  0  0  0
 21 11  1  0  0  0  0
 22  5  1  0  0  0  0
 22 12  1  0  0  0  0
 11 23  1  6  0  0  0
 12 23  1  6  0  0  0
  4 24  1  1  0  0  0
  5 25  1  1  0  0  0
  6 26  1  6  0  0  0
  7 27  1  6  0  0  0
  8 28  1  1  0  0  0
  9 29  1  6  0  0  0
 10 30  1  1  0  0  0
 11 31  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB006150

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@]1(CO)O[C@](CO)(O[C@@]2([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12+/m0/s1

> <INCHI_KEY>
CZMRCDWAGMRECN-MTNNYNCSSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.740215934079135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-2-{[(2R,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.63

> <JCHEM_LOGP>
-4.528834963666666

> <ALOGPS_LOGS>
0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.393795156229878

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.841279964942517

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849127905703

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.7741

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sucrose

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB006150

> <GENERIC_NAME>
Sucrose

$$$$